ergo
dipole_moment.cc File Reference

Functionality for computing the dipole moment of a molecule for a given density matrix. More...

#include "dipole_moment.h"
#include "integral_matrix_wrappers.h"
#include "output.h"
#include "matrix_utilities.h"

Functions

static ergo_real compute_dipole_moment_onecoord (const symmMatrix &densityMatrix, const BasisInfoStruct &basisInfo, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, const Molecule &molecule, int coordIdx)
 
void get_dipole_moment (const symmMatrix &densityMatrix, const BasisInfoStruct &basisInfo, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, const Molecule &molecule, int logArea, const char *label)
 
void get_dipole_moment_fullmat (int n, const ergo_real *densityMatrix, const BasisInfoStruct &basisInfo, const Molecule &molecule, int logArea, const char *label)
 

Detailed Description

Functionality for computing the dipole moment of a molecule for a given density matrix.

Author
: Elias Rudberg responsible

Function Documentation

◆ compute_dipole_moment_onecoord()

static ergo_real compute_dipole_moment_onecoord ( const symmMatrix densityMatrix,
const BasisInfoStruct basisInfo,
mat::SizesAndBlocks const &  matrix_size_block_info,
std::vector< int > const &  permutationHML,
const Molecule molecule,
int  coordIdx 
)
static

◆ get_dipole_moment()

void get_dipole_moment ( const symmMatrix densityMatrix,
const BasisInfoStruct basisInfo,
mat::SizesAndBlocks const &  matrix_size_block_info,
std::vector< int > const &  permutationHML,
const Molecule molecule,
int  logArea,
const char *  label 
)

◆ get_dipole_moment_fullmat()

void get_dipole_moment_fullmat ( int  n,
const ergo_real densityMatrix,
const BasisInfoStruct basisInfo,
const Molecule molecule,
int  logArea,
const char *  label 
)